N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C23H40IN5O3 — CID 111658993

About N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111658993) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111658993
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCC(C)(O)CN1CCOCC1.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-5-24-22(26-17-23(4,30)18-27-12-14-31-15-13-27)25-16-19-8-10-20(11-9-19)21(29)28(6-2)7-3;/h8-11,30H,5-7,12-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: GGLBGBOKWUYXFX-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 89.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111658993) is N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCC(C)(O)CN1CCOCC1.I.

What is the InChIKey of N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is GGLBGBOKWUYXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-5-24-22(26-17-23(4,30)18-27-12-14-31-15-13-27)25-16-19-8-10-20(11-9-19)21(29)28(6-2)7-3;/h8-11,30H,5-7,12-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?

N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111658993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).